benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate

C30H36F3N7O6S — CID 163270382

IUPACbenzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOC1CN(c2nc3c(c(N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)n2)CCC(OS(=O)(=O)C(F)(F)F)=C3)CC1N(C)C
InChIInChI=1S/C30H36F3N7O6S/c1-37(2)25-17-39(18-26(25)44-3)28-35-24-15-22(46-47(42,43)30(31,32)33)9-10-23(24)27(36-28)38-13-14-40(21(16-38)11-12-34)29(41)45-19-20-7-5-4-6-8-20/h4-8,15,21,25-26H,9-11,13-14,16-19H2,1-3H3/t21-,25?,26?/m0/s1
InChIKeyQRVNLRVLHCDJLT-PMWKKSSLSA-N
MW679.72 g/mol
LogP3.14
Rot. Bonds9

About benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 163270382) has the molecular formula C30H36F3N7O6S and a molecular weight of 679.72 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID163270382
Molecular FormulaC30H36F3N7O6S
Molecular Weight679.72 g/mol
Exact Mass679.24
IUPAC Namebenzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOC1CN(c2nc3c(c(N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)n2)CCC(OS(=O)(=O)C(F)(F)F)=C3)CC1N(C)C
InChIInChI=1S/C30H36F3N7O6S/c1-37(2)25-17-39(18-26(25)44-3)28-35-24-15-22(46-47(42,43)30(31,32)33)9-10-23(24)27(36-28)38-13-14-40(21(16-38)11-12-34)29(41)45-19-20-7-5-4-6-8-20/h4-8,15,21,25-26H,9-11,13-14,16-19H2,1-3H3/t21-,25?,26?/m0/s1
InChIKeyQRVNLRVLHCDJLT-PMWKKSSLSA-N
XLogP3.14
TPSA141.43 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.72
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate (CID 163270382) is benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate is COC1CN(c2nc3c(c(N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)n2)CCC(OS(=O)(=O)C(F)(F)F)=C3)CC1N(C)C.
What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is QRVNLRVLHCDJLT-PMWKKSSLSA-N. The full InChI is InChI=1S/C30H36F3N7O6S/c1-37(2)25-17-39(18-26(25)44-3)28-35-24-15-22(46-47(42,43)30(31,32)33)9-10-23(24)27(36-28)38-13-14-40(21(16-38)11-12-34)29(41)45-19-20-7-5-4-6-8-20/h4-8,15,21,25-26H,9-11,13-14,16-19H2,1-3H3/t21-,25?,26?/m0/s1.
What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate?
benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 679.72 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 163270382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).